tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate

C29H40FNO7 — CID 58304419

IUPACtert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate
SMILESC[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C29H40FNO7/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3/h10-11,13-18,23,25,32H,12H2,1-9H3/b11-10+,21-13+/t16-,17-,18+,23+,25-/m1/s1
InChIKeyAWNXDJMTPAOQJF-VDZBINCISA-N
MW533.64 g/mol
LogP6.37
Rot. Bonds1

About tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate

tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate (PubChem CID 58304419) has the molecular formula C29H40FNO7 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate
PubChem CID58304419
Molecular FormulaC29H40FNO7
Molecular Weight533.64 g/mol
Exact Mass533.28
IUPAC Nametert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate
SMILESC[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C29H40FNO7/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3/h10-11,13-18,23,25,32H,12H2,1-9H3/b11-10+,21-13+/t16-,17-,18+,23+,25-/m1/s1
InChIKeyAWNXDJMTPAOQJF-VDZBINCISA-N
XLogP6.37
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate (CID 58304419) is tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate is C[C@@H]1/C=C(/F)[C@@H](C)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(N(C)C(=O)OC(C)(C)C)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate?
The InChIKey is AWNXDJMTPAOQJF-VDZBINCISA-N. The full InChI is InChI=1S/C29H40FNO7/c1-16-13-21(30)17(2)25-23(36-29(7,8)37-25)12-10-11-19-14-20(31(9)27(34)38-28(4,5)6)15-22(32)24(19)26(33)35-18(16)3/h10-11,13-18,23,25,32H,12H2,1-9H3/b11-10+,21-13+/t16-,17-,18+,23+,25-/m1/s1.
What are the key properties of tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate?
tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate has a molecular weight of 533.64 g/mol, XLogP of 6.37, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,5S,9R,10S,11E,13R,14S)-11-fluoro-18-hydroxy-7,7,10,13,14-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate is sourced from PubChem (CID 58304419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).